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IBS-ZINC06660464

 MMsINC code: MMs01960859
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1Nc2c(cccc2C)C12NC(C1C2C(=O)N(CCCC)C1=O)C(C)C
InChI:   InChI=1/C21H27N3O3/c1-5-6-10-24-18(25)14-15(19(24)26)21(23-16(14)11(2)3)13-9-7-8-12(4)17(13)22-20(21)27/h7-9,11,14-16,23H,5-6,10H2,1-4H3,(H,22,27)/t14-,15-,16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.67626  SlogP: 2.48302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126845  Sterimol/B1: 2.67159  Sterimol/B2: 2.85483  Sterimol/B3: 5.05917
  Sterimol/B4: 8.06494  Sterimol/L: 16.0465 
 
 Surface and Volume Properties
  Accessible surface: 604.121  Positive charged surface: 408.654  Negative charged surface: 195.467  Volume: 359.125
  Hydrophobic surface: 440.842  Hydrophilic surface: 163.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.